data_A1CBD
# 
_chem_comp.id                                    A1CBD 
_chem_comp.name                                  "3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-05 
_chem_comp.pdbx_modified_date                    2025-11-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        435.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9OGN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CBD C1   C1  C 0 1 N N N N N N -39.707 72.621 27.593 4.848   5.540  -0.154 C1   A1CBD 1  
A1CBD C10  C2  C 0 1 Y N N N N N -33.431 69.739 26.718 4.549   -1.156 0.216  C10  A1CBD 2  
A1CBD C11  C3  C 0 1 Y N N N N N -34.796 69.978 26.563 4.663   0.220  0.149  C11  A1CBD 3  
A1CBD C15  C4  C 0 1 N N N N N N -32.870 68.403 26.326 5.768   -1.998 0.493  C15  A1CBD 4  
A1CBD C2   C5  C 0 1 N N N N N N -38.822 71.838 27.580 4.899   4.370  -0.071 C2   A1CBD 5  
A1CBD C24  C6  C 0 1 Y N N N N N -32.408 73.119 28.097 0.871   -1.630 -0.409 C24  A1CBD 6  
A1CBD C26  C7  C 0 1 Y N N N N N -31.999 75.230 28.623 -0.637  -3.175 -0.570 C26  A1CBD 7  
A1CBD C29  C8  C 0 1 N N N N N N -29.665 74.774 29.616 -2.675  -1.781 -1.038 C29  A1CBD 8  
A1CBD C3   C9  C 0 1 N N N N N N -37.715 70.874 27.501 4.964   2.903  0.033  C3   A1CBD 9  
A1CBD C30  C10 C 0 1 N N N N N N -28.554 74.425 28.657 -3.253  -0.811 -0.006 C30  A1CBD 10 
A1CBD C31  C11 C 0 1 N N N N N N -28.422 75.419 27.532 -4.717  -0.591 -0.289 C31  A1CBD 11 
A1CBD C44  C12 C 0 1 N N N N N N -25.518 76.818 26.080 -7.596  -0.072 1.343  C44  A1CBD 12 
A1CBD C45  C13 C 0 1 N N N N N N -24.391 75.799 26.293 -9.074  0.034  0.960  C45  A1CBD 13 
A1CBD C46  C14 C 0 1 N N N N N N -24.367 74.736 25.213 -9.416  1.497  0.665  C46  A1CBD 14 
A1CBD C47  C15 C 0 1 N N N N N N -25.753 74.117 25.062 -8.505  2.010  -0.453 C47  A1CBD 15 
A1CBD C48  C16 C 0 1 N N N N N N -26.786 75.209 24.792 -7.044  1.847  -0.029 C48  A1CBD 16 
A1CBD C5   C17 C 0 1 N N N N N N -40.824 73.577 27.657 4.784   7.007  -0.258 C5   A1CBD 17 
A1CBD C6   C18 C 0 1 Y N N N N N -35.339 71.205 26.918 3.543   1.002  -0.100 C6   A1CBD 18 
A1CBD C7   C19 C 0 1 Y N N N N N -34.513 72.188 27.405 2.307   0.403  -0.282 C7   A1CBD 19 
A1CBD C8   C20 C 0 1 Y N N N N N -33.162 71.959 27.562 2.193   -0.983 -0.215 C8   A1CBD 20 
A1CBD C9   C21 C 0 1 Y N N N N N -32.593 70.736 27.212 3.321   -1.760 0.035  C9   A1CBD 21 
A1CBD F13  F1  F 0 1 N N N N N N -32.441 68.471 25.078 5.387   -3.159 1.175  F13  A1CBD 22 
A1CBD F16  F2  F 0 1 N N N N N N -33.795 67.462 26.423 6.379   -2.347 -0.716 F16  A1CBD 23 
A1CBD F17  F3  F 0 1 N N N N N N -31.865 68.081 27.120 6.669   -1.270 1.278  F17  A1CBD 24 
A1CBD N25  N1  N 0 1 Y N N N N N -32.896 74.388 28.078 0.633   -2.948 -0.363 N25  A1CBD 25 
A1CBD N27  N2  N 0 1 Y N N N N N -30.964 74.477 28.974 -1.252  -1.994 -0.763 N27  A1CBD 26 
A1CBD N28  N3  N 0 1 Y N N N N N -31.182 73.134 28.659 -0.261  -1.006 -0.650 N28  A1CBD 27 
A1CBD N40  N4  N 0 1 N N N N N N -27.187 75.459 27.068 -5.439  0.232  0.497  N40  A1CBD 28 
A1CBD N41  N5  N 0 1 N N N N N N -26.828 76.169 25.905 -6.766  0.431  0.241  N41  A1CBD 29 
A1CBD O39  O1  O 0 1 N N N N N N -29.364 76.055 27.082 -5.246  -1.156 -1.223 O39  A1CBD 30 
A1CBD O4   O2  O 0 1 N N N N N N -36.667 71.504 26.776 3.659   2.354  -0.165 O4   A1CBD 31 
A1CBD H11  H1  H 0 1 N N N N N N -35.435 69.204 26.164 5.626   0.688  0.291  H11  A1CBD 32 
A1CBD H26  H2  H 0 1 N N N N N N -32.100 76.298 28.749 -1.111  -4.146 -0.591 H26  A1CBD 33 
A1CBD H1   H3  H 0 1 N Y N N N N -29.562 74.176 30.534 -3.203  -2.733 -0.978 H1   A1CBD 34 
A1CBD H291 H4  H 0 0 N N N N N N -29.613 75.844 29.867 -2.793  -1.362 -2.037 H291 A1CBD 35 
A1CBD H3   H5  H 0 1 N N N N N N -38.043 69.964 26.977 5.641   2.514  -0.727 H3   A1CBD 36 
A1CBD H31  H6  H 0 1 N N N N N N -37.370 70.611 28.512 5.329   2.625  1.021  H31  A1CBD 37 
A1CBD H30  H7  H 0 1 N N N N N N -28.758 73.433 28.228 -3.135  -1.229 0.993  H30  A1CBD 38 
A1CBD H301 H8  H 0 0 N N N N N N -27.605 74.395 29.213 -2.725  0.141  -0.067 H301 A1CBD 39 
A1CBD H44  H9  H 0 1 N N N N N N -25.294 77.412 25.182 -7.409  0.521  2.238  H44  A1CBD 40 
A1CBD H441 H10 H 0 0 N N N N N N -25.566 77.482 26.956 -7.345  -1.115 1.539  H441 A1CBD 41 
A1CBD H45  H11 H 0 1 N N N N N N -24.535 75.310 27.268 -9.264  -0.571 0.073  H45  A1CBD 42 
A1CBD H451 H12 H 0 0 N N N N N N -23.428 76.330 26.288 -9.690  -0.326 1.784  H451 A1CBD 43 
A1CBD H46  H13 H 0 1 N N N N N N -23.646 73.952 25.489 -10.457 1.571  0.350  H46  A1CBD 44 
A1CBD H461 H14 H 0 0 N N N N N N -24.066 75.193 24.259 -9.264  2.094  1.564  H461 A1CBD 45 
A1CBD H471 H15 H 0 0 N N N N N N -26.018 73.586 25.988 -8.686  1.438  -1.362 H471 A1CBD 46 
A1CBD H47  H16 H 0 1 N N N N N N -25.745 73.407 24.222 -8.715  3.064  -0.638 H47  A1CBD 47 
A1CBD H48  H17 H 0 1 N N N N N N -26.517 75.740 23.867 -6.392  2.199  -0.829 H48  A1CBD 48 
A1CBD H481 H18 H 0 0 N N N N N N -27.778 74.747 24.675 -6.860  2.431  0.873  H481 A1CBD 49 
A1CBD H51  H19 H 0 1 N N N N N N -40.829 74.197 26.749 4.107   7.396  0.502  H51  A1CBD 50 
A1CBD H5   H20 H 0 1 N N N N N N -41.774 73.027 27.730 5.779   7.426  -0.107 H5   A1CBD 51 
A1CBD H52  H21 H 0 1 N N N N N N -40.705 74.222 28.540 4.418   7.285  -1.247 H52  A1CBD 52 
A1CBD H7   H22 H 0 1 N N N N N N -34.926 73.151 27.668 1.435   1.010  -0.476 H7   A1CBD 53 
A1CBD H9   H23 H 0 1 N N N N N N -31.532 70.566 27.321 3.236   -2.836 0.088  H9   A1CBD 54 
A1CBD H43  H24 H 0 1 N N N N N N -26.474 74.963 27.564 -5.017  0.683  1.244  H43  A1CBD 55 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CBD C48 C47  SING N N 1  
A1CBD C48 N41  SING N N 2  
A1CBD C47 C46  SING N N 3  
A1CBD F13 C15  SING N N 4  
A1CBD C46 C45  SING N N 5  
A1CBD N41 C44  SING N N 6  
A1CBD N41 N40  SING N N 7  
A1CBD C44 C45  SING N N 8  
A1CBD C15 F16  SING N N 9  
A1CBD C15 C10  SING N N 10 
A1CBD C15 F17  SING N N 11 
A1CBD C11 C10  DOUB Y N 12 
A1CBD C11 C6   SING Y N 13 
A1CBD C10 C9   SING Y N 14 
A1CBD O4  C6   SING N N 15 
A1CBD O4  C3   SING N N 16 
A1CBD C6  C7   DOUB Y N 17 
A1CBD N40 C31  SING N N 18 
A1CBD O39 C31  DOUB N N 19 
A1CBD C9  C8   DOUB Y N 20 
A1CBD C7  C8   SING Y N 21 
A1CBD C3  C2   SING N N 22 
A1CBD C31 C30  SING N N 23 
A1CBD C8  C24  SING N N 24 
A1CBD C2  C1   TRIP N N 25 
A1CBD C1  C5   SING N N 26 
A1CBD N25 C24  SING Y N 27 
A1CBD N25 C26  DOUB Y N 28 
A1CBD C24 N28  DOUB Y N 29 
A1CBD C26 N27  SING Y N 30 
A1CBD C30 C29  SING N N 31 
A1CBD N28 N27  SING Y N 32 
A1CBD N27 C29  SING N N 33 
A1CBD C11 H11  SING N N 34 
A1CBD C26 H26  SING N N 35 
A1CBD C29 H1   SING N N 36 
A1CBD C29 H291 SING N N 37 
A1CBD C3  H3   SING N N 38 
A1CBD C3  H31  SING N N 39 
A1CBD C30 H30  SING N N 40 
A1CBD C30 H301 SING N N 41 
A1CBD C44 H44  SING N N 42 
A1CBD C44 H441 SING N N 43 
A1CBD C45 H45  SING N N 44 
A1CBD C45 H451 SING N N 45 
A1CBD C46 H46  SING N N 46 
A1CBD C46 H461 SING N N 47 
A1CBD C47 H471 SING N N 48 
A1CBD C47 H47  SING N N 49 
A1CBD C48 H48  SING N N 50 
A1CBD C48 H481 SING N N 51 
A1CBD C5  H51  SING N N 52 
A1CBD C5  H5   SING N N 53 
A1CBD C5  H52  SING N N 54 
A1CBD C7  H7   SING N N 55 
A1CBD C9  H9   SING N N 56 
A1CBD N40 H43  SING N N 57 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CBD SMILES           ACDLabs              14.52   "O=C(NN1CCCCC1)CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F"                                                                                              
A1CBD InChI            InChI                1.06    "InChI=1S/C21H24F3N5O2/c1-2-3-11-31-18-13-16(12-17(14-18)21(22,23)24)20-25-15-29(27-20)10-7-19(30)26-28-8-5-4-6-9-28/h12-15H,4-11H2,1H3,(H,26,30)" 
A1CBD InChIKey         InChI                1.06    MVQDRPAWKLVQON-UHFFFAOYSA-N                                                                                                                        
A1CBD SMILES_CANONICAL CACTVS               3.385   "CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2"                                                                                              
A1CBD SMILES           CACTVS               3.385   "CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2"                                                                                              
A1CBD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3"                                                                                              
A1CBD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3"                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CBD "SYSTEMATIC NAME" ACDLabs              14.52   "3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide" 
A1CBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[3-[3-but-2-ynoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-piperidin-1-yl-propanamide"           
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CBD 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C29 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBD "Create component" 2025-05-05 RCSB 
A1CBD "Modify PCM"       2025-05-05 RCSB 
A1CBD "Initial release"  2025-11-26 RCSB 
# 
